Information card for entry 2230841

Structure parameters

• Chemical name: <i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-(2-fluorophenyl)thiourea
• Formula: C11 H12 Cl F N2 O S
• Calculated formula: C11 H12 Cl F N2 O S
• SMILES: ClCCCC(=O)NC(=S)Nc1ccccc1F
• Title of publication: <i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-(2-fluorophenyl)thiourea
• Authors of publication: Yusof, M. Sukeri M.; Embong, Nur Farhana; Othman, Eliyanti A.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1849
• a: 14.818 ± 0.007 Å
• b: 10.291 ± 0.005 Å
• c: 18.201 ± 0.009 Å
• α: 90°
• β: 112.599 ± 0.012°
• γ: 90°
• Cell volume: 2562 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1409
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes